BioLiP

PDB

BioLiP

PDB CCD ID:

VFZ

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N5 O3 S

InChI:

InChI=1S/C17H16ClN5O3S/c18-12-3-1-2-4-13(12)27-10-16(25)23(9-15-21-22-17(19)26-15)8-11-5-6-14(24)20-7-11/h1-7H,8-10H2,(H2,19,22)(H,20,24)

InChIKey:

YRQRMFRLHMFRAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1oc(CN(CC2=CNC(=O)C=C2)C(=O)CSc3ccccc3Cl)nn1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)SCC(=O)N(Cc2nnc(o2)N)CC3=CNC(=O)C=C3)Cl

Name:

~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(6-oxidanylidene-1~{H}-pyridin-3-yl)methyl]ethanamide

ChEMBL:

CHEMBL4857986

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).